methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

C15H12BrClF3N3O4S — CID 87086663

IUPACmethyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C15H12BrClF3N3O4S/c1-27-15(24)13-14(22-5-4-21-13)23(6-11(19)20)28(25,26)7-8-10(18)3-2-9(16)12(8)17/h2-5,11H,6-7H2,1H3
InChIKeyKIQAFCCKDZGIJZ-UHFFFAOYSA-N
MW502.70 g/mol
LogP3.42
Rot. Bonds7

About methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (PubChem CID 87086663) has the molecular formula C15H12BrClF3N3O4S and a molecular weight of 502.70 g/mol. Its IUPAC name is methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
PubChem CID87086663
Molecular FormulaC15H12BrClF3N3O4S
Molecular Weight502.70 g/mol
Exact Mass500.94
IUPAC Namemethyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C15H12BrClF3N3O4S/c1-27-15(24)13-14(22-5-4-21-13)23(6-11(19)20)28(25,26)7-8-10(18)3-2-9(16)12(8)17/h2-5,11H,6-7H2,1H3
InChIKeyKIQAFCCKDZGIJZ-UHFFFAOYSA-N
XLogP3.42
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (CID 87086663) is methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1c(F)ccc(Br)c1Cl.
What is the InChIKey of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The InChIKey is KIQAFCCKDZGIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N3O4S/c1-27-15(24)13-14(22-5-4-21-13)23(6-11(19)20)28(25,26)7-8-10(18)3-2-9(16)12(8)17/h2-5,11H,6-7H2,1H3.
What are the key properties of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate has a molecular weight of 502.70 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 87086663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).